HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 8.871 | 7.097 | 12.052 | 90.00 | 110.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.627 | 7.242 | 11.816 | 90.00 | 110.27 | 90.00 | -489.353 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 8.722 | 6.868 | 11.800 | 90.00 | 110.94 | 90.00 | -51107.826 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 8.796 | 7.054 | 11.938 | 90.00 | 109.98 | 90.00 | -488.381 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/m (11) | 8.730 | 7.241 | 11.515 | 90.00 | 109.13 | 90.00 | -489.296 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 8.827 | 6.937 | 11.552 | 90.00 | 110.66 | 90.00 | -51107.810 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/m (11) | 8.976 | 7.064 | 11.701 | 90.00 | 110.22 | 90.00 | -488.366 eV | 0.77% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.